Changeset 2dd305 for src/Fragmentation/Automation/FragmentationResults.hpp

Timestamp:

Dec 14, 2012, 5:39:42 PM (12 years ago)

Author:

Frederik Heber <heber@…>

Branches:

Action_Thermostats, Add_AtomRandomPerturbation, Add_FitFragmentPartialChargesAction, Add_RotateAroundBondAction, Add_SelectAtomByNameAction, Added_ParseSaveFragmentResults, AddingActions_SaveParseParticleParameters, Adding_Graph_to_ChangeBondActions, Adding_MD_integration_tests, Adding_ParticleName_to_Atom, Adding_StructOpt_integration_tests, AtomFragments, Automaking_mpqc_open, AutomationFragmentation_failures, Candidate_v1.5.4, Candidate_v1.6.0, Candidate_v1.6.1, ChangeBugEmailaddress, ChangingTestPorts, ChemicalSpaceEvaluator, CombiningParticlePotentialParsing, Combining_Subpackages, Debian_Package_split, Debian_package_split_molecuildergui_only, Disabling_MemDebug, Docu_Python_wait, EmpiricalPotential_contain_HomologyGraph, EmpiricalPotential_contain_HomologyGraph_documentation, Enable_parallel_make_install, Enhance_userguide, Enhanced_StructuralOptimization, Enhanced_StructuralOptimization_continued, Example_ManyWaysToTranslateAtom, Exclude_Hydrogens_annealWithBondGraph, FitPartialCharges_GlobalError, Fix_BoundInBox_CenterInBox_MoleculeActions, Fix_ChargeSampling_PBC, Fix_ChronosMutex, Fix_FitPartialCharges, Fix_FitPotential_needs_atomicnumbers, Fix_ForceAnnealing, Fix_IndependentFragmentGrids, Fix_ParseParticles, Fix_ParseParticles_split_forward_backward_Actions, Fix_PopActions, Fix_QtFragmentList_sorted_selection, Fix_Restrictedkeyset_FragmentMolecule, Fix_StatusMsg, Fix_StepWorldTime_single_argument, Fix_Verbose_Codepatterns, Fix_fitting_potentials, Fixes, ForceAnnealing_goodresults, ForceAnnealing_oldresults, ForceAnnealing_tocheck, ForceAnnealing_with_BondGraph, ForceAnnealing_with_BondGraph_continued, ForceAnnealing_with_BondGraph_continued_betteresults, ForceAnnealing_with_BondGraph_contraction-expansion, FragmentAction_writes_AtomFragments, FragmentMolecule_checks_bonddegrees, GeometryObjects, Gui_Fixes, Gui_displays_atomic_force_velocity, ImplicitCharges, IndependentFragmentGrids, IndependentFragmentGrids_IndividualZeroInstances, IndependentFragmentGrids_IntegrationTest, IndependentFragmentGrids_Sole_NN_Calculation, JobMarket_RobustOnKillsSegFaults, JobMarket_StableWorkerPool, JobMarket_unresolvable_hostname_fix, MoreRobust_FragmentAutomation, ODR_violation_mpqc_open, PartialCharges_OrthogonalSummation, PdbParser_setsAtomName, PythonUI_with_named_parameters, QtGui_reactivate_TimeChanged_changes, Recreated_GuiChecks, Rewrite_FitPartialCharges, RotateToPrincipalAxisSystem_UndoRedo, SaturateAtoms_findBestMatching, SaturateAtoms_singleDegree, StoppableMakroAction, Subpackage_CodePatterns, Subpackage_JobMarket, Subpackage_LinearAlgebra, Subpackage_levmar, Subpackage_mpqc_open, Subpackage_vmg, Switchable_LogView, ThirdParty_MPQC_rebuilt_buildsystem, TrajectoryDependenant_MaxOrder, TremoloParser_IncreasedPrecision, TremoloParser_MultipleTimesteps, TremoloParser_setsAtomName, Ubuntu_1604_changes, stable

Children:

79398d

Parents:

bfbd4a

git-author:

Frederik Heber <heber@…> (09/28/12 10:31:51)

git-committer:

Frederik Heber <heber@…> (12/14/12 17:39:42)

Message:

Split FragmentResults functionality in cstor into cstor and operator().

• this allows accessing IndexSetContainer's contents afterwards which is required in order to sensibly access the new map< IndexSet::ptr, MapType>.
• adapted call in FragmentationAutomationAction.

File:

• src/Fragmentation/Automation/FragmentationResults.hpp (modified) (3 diffs)

src/Fragmentation/Automation/FragmentationResults.hpp

@@ -21 +21 @@
 #include "JobMarket/types.hpp"
 
+#include "Fragmentation/KeySetsContainer.hpp"
 #include "Fragmentation/Summation/IndexSet.hpp"
+#include "Fragmentation/Summation/IndexSetContainer.hpp"
+#include "Fragmentation/Summation/SubsetMap.hpp"
 
 #include "Jobs/MPQCData.hpp"
@@ -53 +56 @@
       const std::map<JobId_t,MPQCData> &fragmentData,
       std::map<JobId_t,VMGData> &longrangeData,
+      const std::string &KeySetFilename);
+
+  void operator()(
+      const std::map<JobId_t,MPQCData> &fragmentData,
+      std::map<JobId_t,VMGData> &longrangeData,
       const std::vector<VMGData> &fullsolutionData,
-      const std::string &KeySetFilename,
-      const size_t NoAtoms,
       const std::vector<SamplingGrid> &full_sample);
 
@@ -62 +68 @@
   }
 
+  IndexSetContainer::Container_t getContainer() const {
+    return container->getContainer();
+  }
+
+  const KeySetsContainer& getKeySet() const {
+    return KeySet;
+  }
+
+  const KeySetsContainer& getForceKeySet() const {
+    return ForceKeySet;
+  }
+
+private:
+  std::map< JobId_t, size_t > MPQCMatrixNrLookup;
+  std::map< JobId_t, size_t > VMGMatrixNrLookup;
+  KeySetsContainer KeySet;
+  KeySetsContainer ForceKeySet;
+  IndexSetContainer::ptr container;
+  SubsetMap::ptr subsetmap;
+
+public:
   //!> results per level of summed up energy
   std::vector<MPQCDataEnergyMap_t> Result_Energy_fused;